摘要
FeAs^- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on firstprinciples calculations using generalized gradient approximation （GGA） and GGA＋U. The calculated single-layer geometric and electronic structures are inconsistent with that of bulk materials. The bulk collinear antiferromagnetic ground state failed to be obtained in the FeAs^- single layer. The monotonous behavior of the Fe-As distance in z direction upon electron or hole doping is also in contrast with bulk materials. The results indicate that, in LaFeAsO and BaFe2As2, interactions between FeAs layer and other layers beyond simple charge doping are important, and a single FeAs layer may not represent a good model for Fe based superconducting materials.
基金
Ⅴ. ACKNOWLEDGMENTS This work was partially supported by the National Natural Science Foundation of China （No.50721091, No.20533030, No.50731160010, No.20873129, and No.20803071）, the National Key Basic Research Program （No.2006CB922004）, the USTC-HP HPC Project, and by the SCCAS and Shanghai Supercomputer Center.
